3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one

C26H34BrN7OS — CID 144643432

IUPAC3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one
SMILESCSCCCn1cccc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)ncc2Br)c1=O
InChIInChI=1S/C26H34BrN7OS/c1-32(2)20-11-15-33(16-12-20)21-9-7-19(8-10-21)29-26-28-18-22(27)24(31-26)30-23-6-4-13-34(25(23)35)14-5-17-36-3/h4,6-10,13,18,20H,5,11-12,14-17H2,1-3H3,(H2,28,29,30,31)
InChIKeyXDHGRTIADNFZMR-UHFFFAOYSA-N
MW572.58 g/mol
LogP5.17
Rot. Bonds10

About 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one

3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one (PubChem CID 144643432) has the molecular formula C26H34BrN7OS and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one
PubChem CID144643432
Molecular FormulaC26H34BrN7OS
Molecular Weight572.58 g/mol
Exact Mass571.17
IUPAC Name3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one
SMILESCSCCCn1cccc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)ncc2Br)c1=O
InChIInChI=1S/C26H34BrN7OS/c1-32(2)20-11-15-33(16-12-20)21-9-7-19(8-10-21)29-26-28-18-22(27)24(31-26)30-23-6-4-13-34(25(23)35)14-5-17-36-3/h4,6-10,13,18,20H,5,11-12,14-17H2,1-3H3,(H2,28,29,30,31)
InChIKeyXDHGRTIADNFZMR-UHFFFAOYSA-N
XLogP5.17
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one?
The IUPAC name of 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one (CID 144643432) is 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one.
What is the SMILES notation for 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one?
The canonical SMILES for 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one is CSCCCn1cccc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)ncc2Br)c1=O.
What is the InChIKey of 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one?
The InChIKey is XDHGRTIADNFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN7OS/c1-32(2)20-11-15-33(16-12-20)21-9-7-19(8-10-21)29-26-28-18-22(27)24(31-26)30-23-6-4-13-34(25(23)35)14-5-17-36-3/h4,6-10,13,18,20H,5,11-12,14-17H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one?
3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one has a molecular weight of 572.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1-(3-methylsulfanylpropyl)pyridin-2-one is sourced from PubChem (CID 144643432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).